(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide

C29H38F2N2O2 — CID 167566287

About (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide

(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide (PubChem CID 167566287) has the molecular formula C29H38F2N2O2 and a molecular weight of 484.63 g/mol. Its IUPAC name is (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide.

Molecular Properties

• Compound Name: (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide
• PubChem CID: 167566287
• Molecular Formula: C29H38F2N2O2
• Molecular Weight: 484.63 g/mol
• Exact Mass: 484.29
• IUPAC Name: (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide
• SMILES: CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccccc2)C2(C(C)(F)F)CC2)N(C)C)c(C)c1
• InChI: InChI=1S/C29H38F2N2O2/c1-6-26(34)23-13-12-22(20(2)16-23)17-24(33(4)5)19-32-27(35)18-25(21-10-8-7-9-11-21)29(14-15-29)28(3,30)31/h7-13,16,24-25H,6,14-15,17-19H2,1-5H3,(H,32,35)/t24-,25-/m0/s1
• InChIKey: JPJMEEBFSVFRQR-DQEYMECFSA-N
• XLogP: 5.79
• TPSA: 49.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.63
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide?

The IUPAC name of (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide (CID 167566287) is (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide.

What is the SMILES notation for (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide?

The canonical SMILES for (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide is CCC(=O)c1ccc(C[C@@H](CNC(=O)C[C@@H](c2ccccc2)C2(C(C)(F)F)CC2)N(C)C)c(C)c1.

What is the InChIKey of (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide?

The InChIKey is JPJMEEBFSVFRQR-DQEYMECFSA-N. The full InChI is InChI=1S/C29H38F2N2O2/c1-6-26(34)23-13-12-22(20(2)16-23)17-24(33(4)5)19-32-27(35)18-25(21-10-8-7-9-11-21)29(14-15-29)28(3,30)31/h7-13,16,24-25H,6,14-15,17-19H2,1-5H3,(H,32,35)/t24-,25-/m0/s1.

What are the key properties of (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide?

(3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide has a molecular weight of 484.63 g/mol, XLogP of 5.79, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[1-(1,1-difluoroethyl)cyclopropyl]-N-[(2S)-2-(dimethylamino)-3-(2-methyl-4-propanoylphenyl)propyl]-3-phenylpropanamide is sourced from PubChem (CID 167566287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).